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Herb: 9Ingredient: 1Reference: 2Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17863
- Core Entity Id
- 23028
- Source Entity Count
- 1
- Preferred Name
- Eckol
- Name En
- Pubchem Id
- 145937
- Smiles Canonical
- C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O
- Molecular Formula
- C18H12O9
- Molecular Weight
- 372.2850
- Inchikey
- PCZZRBGISTUIOA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H
- Isomeric Smiles
- C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O
- Cas Id
- 88798-74-7
- Ob Score
- 87.0600
- Mol Logp
- 3.6105
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3100
- Polar Surface Area
- 149.0700
- Molecular Volume
- 254.1600
- Alogp
- 3.2280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eckol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eckol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eckol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eckol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
eckol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3,5-Dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3,5-Dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxin
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3,5-Dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxin
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,5-dihydroxyphenoxy)-dibenzo(b,e)(1,4)dioxin-1,3,6,8-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4A5E8354UB
Role
alias
Source
HERB_v2
Preferred
No
Name
4A5E8354UB
Role
alias
Source
itcmdb_public
Preferred
No
Name
88798-74-7
Role
alias
Source
HERB_v2
Preferred
No
Name
88798-74-7
Role
alias
Source
TCMBank
Preferred
No
Name
88798-74-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3S7Z
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS209851
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50259982
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:65819
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:65819
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65819
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL471187
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL471187
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL471187
Role
alias
Source
TCMBank
Preferred
No
Name
D08MZY
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40237333
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40237333
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40237333
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenzo[b,e][1,4]dioxin-1,3,6,8-tetrol, 4-(3,5-dihydroxyphenoxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
Eckol
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2562621
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4A5E8354UB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4A5E8354UB
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC6091359
Role
alias
Source
TCMBank
Preferred
No
Name
黑昆布;棕藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI KUN BU;ZONG ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangle Thallus;Brown Alga Ecklonia stolonifera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3,5-Dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxin4-(3,5-dihydroxyphenoxy)-dibenzo(b,e)(1,4)dioxin-1,3,6,8-tetrol4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol4A5E8354UB88798-74-7AC1L3S7ZAIDS209851BDBM50259982CHEBI:65819CHEMBL471187D08MZYDTXSID40237333Dibenzo[b,e][1,4]dioxin-1,3,6,8-tetrol, 4-(3,5-dihydroxyphenoxy)-SCHEMBL2562621UNII-4A5E8354UBZINC6091359黑昆布;棕藻HEI KUN BU;ZONG ZAOTangle Thallus;Brown Alga Ecklonia stolonifera
Cross References
Trusted external identifiers retained for this final record.
Cas
88798-74-7
Hit
C0038
Herb
HBIN024823
Npass
NPC214289
Tcmid
6699
Tcmsp
MOL010616
Sym Map
SMIT00788
Tcm Id
4695
Pub Chem
145937
Tcmbank
TCMBANKIN018789TCMBANKIN050814
Etcm Ingredient
Eckol
Itcmdb Generated
ITX-INGREDIENT-378F502BA4DAITX-INGREDIENT-88ECA3A6C9EC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.78139
Jx
1.74643
Jy
1.86539
Bic
0.52624
Cic
1.97348
Phi
4.24535
Sic
0.58495
Log D
3.04
Sc 0
27
Sc 1
30
Sc 2
45
Type
Other ingredients
Alog P
3.228
Chi 0
19.2922
Chi 1
12.8126
Chi 2
12.6502
In Ch I
InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H
Mol Wt
372.285
Pmi X
233.227
Cas Id
88798-74-7
Energy
71.58
Sc 3 C
12
Sc 3 P
60
Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O
Zagreb
150
Chi 3 C
2.48825
Chi 3 P
10.1218
Chi V 0
13.3721
Chi V 1
7.53048
Chi V 2
5.68564
Kappa 1
20.28
Kappa 2
8.02469
Kappa 3
4.15999
Mol Log P
3.610500000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
88.887
Chi 3 Ch
0
Dipole X
0.69537
Dipole Y
5.94276
Dipole Z
-0.00044
Iac Mean
1.52623
In Ch Ikey
PCZZRBGISTUIOA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
87.0687.06026887.06026806
Suppress
0
Tcm Name
黑昆布;棕藻
Chi V 3 C
0.74834
Chi V 3 P
3.68329
Es Sum D O
0
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
3
Hbd Count
6
Iac Total
59.5232
Jurs Rasa
0.44011
Jurs Rncg
0.11767
Jurs Rncs
5.62322
Jurs Rpcg
0.1106
Jurs Rpcs
0.77472
Jurs Rpsa
0.55988
Jurs Sasa
538.902
Jurs Tasa
237.179
Jurs Tpsa
301.724
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
99.6729
Shadow Xz
44.9426
Shadow Yz
28.6137
Shadow Nu
4.66823
Tcm Name2
HEI KUN BU;ZONG ZAO
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/2663.mol2
Reference
1019, 4376
Chi V 3 Ch
0
Dipole Mag
5.98331
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
58.856
Es Sum Ss O
16.484
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.7008
Kappa 2 Am
6.47567
Kappa 3 Am
3.21962
Num Hdonors
6
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.547
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.389
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-198.833
Jurs Dpsa 3
116.713
Jurs Fnsa 1
0.68448
Jurs Fnsa 2
-2.09808
Jurs Fnsa 3
-0.19843
Jurs Fpsa 1
0.31551
Jurs Fpsa 2
0.42548
Jurs Fpsa 3
0.01814
Jurs Pnsa 1
368.868
Jurs Pnsa 2
-1130.66
Jurs Pnsa 3
-106.934
Jurs Ppsa 1
170.034
Jurs Ppsa 3
9.7791
Jurs Wnsa 1
198.784
Jurs Wnsa 2
-609.314
Jurs Wnsa 3
-57.6269
Jurs Wpsa 1
91.632
Jurs Wpsa 3
5.26998
Num Pi Bonds
0
Tcm Name En
Tangle Thallus;Brown Alga Ecklonia stolonifera
Admet Psa 2 D
151.683
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
3.228
Admet Ext Ppb
-4.25735
Drug Likeness
0.31
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
22
Organic Count
27
Rad Of Gyration
4.07657
Shadow Xyfrac
0.6007
Shadow Xzfrac
0.83194
Shadow Yzfrac
0.80503
Strain Energy
59.55
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
372.048
Molecular Sasa
528.094
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8803
Shadow Ylength
10.4485
Shadow Zlength
3.40177
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O
Molecular Savol
474.28
Molecule Weight
372.3
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
0.830724
Admet Solubility
-5.023
Canonical Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O
Herb Alias Names
88798-74-74-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol1-(3,5-Dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxinCHEBI:658194A5E8354UB4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrolUNII-4A5E8354UBCHEMBL471187DTXSID40237333
Minimized Energy
12.03
Molecular Weight
372.050
Molecular Volume
254.16
Molecular Weight
372.28
Molecule Formula
C18H12O9
Num Macro Chains
0
Molecular Formula
C18H12O9
Molecular Formula
C18H12O9
Molecular Formula
C18H12O9
Num Rotatable Bonds
2
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
247.753
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.036
Admet Ext Hepatotoxic
1.83388
Admet Unknown Alog P98
0
Molecular Surface Area
320.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
149.07
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.469
Admet Ext Ppb Applicability#Md
12.8638
Fda Maximum Daily Dose (Fdamdd)
0.981
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4421
Admet Ext Ppb Applicability#Mdpvalue
0.00884
Molecular Fractional Polar Surface Area
0.464
Admet Ext Hepatotoxic Applicability#Md
8.94745
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.483626
Quantitative Estimate Of Drug Likeness（Qed）
0.310